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    Antisites in III-V semiconductors: Density functional theory calculations

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    Type
    Article
    Authors
    Chroneos, A.
    Tahini, Hassan Ali cc
    Schwingenschlögl, Udo cc
    Grimes, R. W.
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-07-14
    Permanent link to this record
    http://hdl.handle.net/10754/346744
    
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    Abstract
    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.
    Citation
    Antisites in III-V semiconductors: Density functional theory calculations 2014, 116 (2):023505 Journal of Applied Physics
    Publisher
    AIP Publishing
    Journal
    Journal of Applied Physics
    DOI
    10.1063/1.4887135
    Additional Links
    http://scitation.aip.org/content/aip/journal/jap/116/2/10.1063/1.4887135
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4887135
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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